(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-2-carbonyl)hexanamide;hydrochloride

C64H71ClN12O6 — CID 87971701

About (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-2-carbonyl)hexanamide;hydrochloride

(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-2-carbonyl)hexanamide;hydrochloride (PubChem CID 87971701) has the molecular formula C64H71ClN12O6 and a molecular weight of 1139.80 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-2-carbonyl)hexanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-2-carbonyl)hexanamide;hydrochloride
• PubChem CID: 87971701
• Molecular Formula: C64H71ClN12O6
• Molecular Weight: 1139.80 g/mol
• Exact Mass: 1138.53
• IUPAC Name: (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-2-carbonyl)hexanamide;hydrochloride
• SMILES: Cl.NCCCC[C@@](N)(C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)c3cc4ccccc4[nH]3)cc2)c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)c3cc4ccccc4[nH]3)cc2)cc1)C(=O)c1cc2ccccc2[nH]1
• InChI: InChI=1S/C64H70N12O6.ClH/c65-34-10-7-31-62(68,56(77)52-37-43-13-1-4-16-49(43)74-52)59(80)71-46-25-19-40(20-26-46)55(41-21-27-47(28-22-41)72-60(81)63(69,32-8-11-35-66)57(78)53-38-44-14-2-5-17-50(44)75-53)42-23-29-48(30-24-42)73-61(82)64(70,33-9-12-36-67)58(79)54-39-45-15-3-6-18-51(45)76-54;/h1-6,13-30,37-39,55,74-76H,7-12,31-36,65-70H2,(H,71,80)(H,72,81)(H,73,82);1H/t62-,63-,64-;/m0./s1
• InChIKey: CATJYVXEPABTPW-RUBKRBMWSA-N
• XLogP: 8.68
• TPSA: 342.00 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1139.80
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-2-carbonyl)hexanamide;hydrochloride?

The IUPAC name of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-2-carbonyl)hexanamide;hydrochloride (CID 87971701) is (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-2-carbonyl)hexanamide;hydrochloride.

What is the SMILES notation for (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-2-carbonyl)hexanamide;hydrochloride?

The canonical SMILES for (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-2-carbonyl)hexanamide;hydrochloride is Cl.NCCCC[C@@](N)(C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)c3cc4ccccc4[nH]3)cc2)c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)c3cc4ccccc4[nH]3)cc2)cc1)C(=O)c1cc2ccccc2[nH]1.

What is the InChIKey of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-2-carbonyl)hexanamide;hydrochloride?

The InChIKey is CATJYVXEPABTPW-RUBKRBMWSA-N. The full InChI is InChI=1S/C64H70N12O6.ClH/c65-34-10-7-31-62(68,56(77)52-37-43-13-1-4-16-49(43)74-52)59(80)71-46-25-19-40(20-26-46)55(41-21-27-47(28-22-41)72-60(81)63(69,32-8-11-35-66)57(78)53-38-44-14-2-5-17-50(44)75-53)42-23-29-48(30-24-42)73-61(82)64(70,33-9-12-36-67)58(79)54-39-45-15-3-6-18-51(45)76-54;/h1-6,13-30,37-39,55,74-76H,7-12,31-36,65-70H2,(H,71,80)(H,72,81)(H,73,82);1H/t62-,63-,64-;/m0./s1.

What are the key properties of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-2-carbonyl)hexanamide;hydrochloride?

(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-2-carbonyl)hexanamide;hydrochloride has a molecular weight of 1139.80 g/mol, XLogP of 8.68, 27 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-2-carbonyl)hexanamide;hydrochloride is sourced from PubChem (CID 87971701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).